4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)

C99H80N32O10 — CID 160820987

IUPAC4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)
SMILESCc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccn3)c1)CCO2
InChIInChI=1S/C21H18N6O2.2C20H16N6O2.2C19H15N7O2/c1-13-2-3-16(11-23-13)26-7-6-14-10-15(4-5-17(14)26)27-8-9-29-20-18(21(27)28)19(22)24-12-25-20;2*21-18-17-19(24-12-23-18)28-10-9-25(20(17)27)14-4-5-15-13(11-14)6-8-26(15)16-3-1-2-7-22-16;2*20-16-15-18(24-11-23-16)28-8-7-25(19(15)27)13-9-12-4-6-26(17(12)22-10-13)14-3-1-2-5-21-14/h2-7,10-12H,8-9H2,1H3,(H2,22,24,25);2*1-8,11-12H,9-10H2,(H2,21,23,24);2*1-6,9-11H,7-8H2,(H2,20,23,24)
InChIKeySFNWZOICZJWICL-UHFFFAOYSA-N
MW1877.94 g/mol
LogP11.28
Rot. Bonds10

About 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)

4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one) (PubChem CID 160820987) has the molecular formula C99H80N32O10 and a molecular weight of 1877.94 g/mol. Its IUPAC name is 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one).

Molecular Properties

Compound Name4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)
PubChem CID160820987
Molecular FormulaC99H80N32O10
Molecular Weight1877.94 g/mol
Exact Mass1876.67
IUPAC Name4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)
SMILESCc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccn3)c1)CCO2
InChIInChI=1S/C21H18N6O2.2C20H16N6O2.2C19H15N7O2/c1-13-2-3-16(11-23-13)26-7-6-14-10-15(4-5-17(14)26)27-8-9-29-20-18(21(27)28)19(22)24-12-25-20;2*21-18-17-19(24-12-23-18)28-10-9-25(20(17)27)14-4-5-15-13(11-14)6-8-26(15)16-3-1-2-7-22-16;2*20-16-15-18(24-11-23-16)28-8-7-25(19(15)27)13-9-12-4-6-26(17(12)22-10-13)14-3-1-2-5-21-14/h2-7,10-12H,8-9H2,1H3,(H2,22,24,25);2*1-8,11-12H,9-10H2,(H2,21,23,24);2*1-6,9-11H,7-8H2,(H2,20,23,24)
InChIKeySFNWZOICZJWICL-UHFFFAOYSA-N
XLogP11.28
TPSA521.58 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds10
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001877.94
LogP ≤ 511.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one) with MolForge

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Related Compounds

4-amino-6-[1-(5-methyl-2-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-(1-phenyl-3-propan-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-(1-thiophen-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 159674370
4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763290
4-amino-6-[1-(2-methoxypyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763508
4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062780
4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213
4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763363
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane
CID 157451163
4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 89256065
4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)?
The IUPAC name of 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one) (CID 160820987) is 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one).
What is the SMILES notation for 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)?
The canonical SMILES for 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one) is Cc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccn3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccn3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)?
The InChIKey is SFNWZOICZJWICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2.2C20H16N6O2.2C19H15N7O2/c1-13-2-3-16(11-23-13)26-7-6-14-10-15(4-5-17(14)26)27-8-9-29-20-18(21(27)28)19(22)24-12-25-20;2*21-18-17-19(24-12-23-18)28-10-9-25(20(17)27)14-4-5-15-13(11-14)6-8-26(15)16-3-1-2-7-22-16;2*20-16-15-18(24-11-23-16)28-8-7-25(19(15)27)13-9-12-4-6-26(17(12)22-10-13)14-3-1-2-5-21-14/h2-7,10-12H,8-9H2,1H3,(H2,22,24,25);2*1-8,11-12H,9-10H2,(H2,21,23,24);2*1-6,9-11H,7-8H2,(H2,20,23,24).
What are the key properties of 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)?
4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one) has a molecular weight of 1877.94 g/mol, XLogP of 11.28, 10 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one) is sourced from PubChem (CID 160820987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).